ID: ALA304618
Max Phase: Preclinical
Molecular Formula: C22H15Cl2N3O2
Molecular Weight: 424.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2cccnc2)n1
Standard InChI: InChI=1S/C22H15Cl2N3O2/c23-17-7-8-18(19(24)10-17)15-3-5-16(6-4-15)21-11-20(22(28)29)26-27(21)13-14-2-1-9-25-12-14/h1-12H,13H2,(H,28,29)
Standard InChI Key: DJIZQXACFIGGIL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 424.29 | Molecular Weight (Monoisotopic): 423.0541 | AlogP: 5.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 5.15 | CX LogP: 4.22 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.39 |
| 1. Finn J, Mattia K, Morytko M, Ram S, Yang Y, Wu X, Mak E, Gallant P, Keith D.. (2003) Discovery of a potent and selective series of pyrazole bacterial methionyl-tRNA synthetase inhibitors., 13 (13): [PMID:12798340] [10.1016/s0960-894x(03)00298-1] |
Source(1):
